Density Functional Theory analysis and molecular dynamic simulation to understand the mechanism of hazardous dyes adsorption onto cellulose in aqueous solution.

This work examines the use of cellulose in the elimination of anionic dye, indigo carmine and methyl red, from aqueous media. Theoretical analyses revealed that the examined compounds had several reactive sites that encouraged dyes to adhere to the cellulose surface, and molecular dynamics simulations demonstrated that this adsorption occurred flat-lying on the cellulose (200) surface. However, it has been discovered that the reactivity of individual molecules is limited in its ability to foretell the effectiveness and characteristics of compound adsorption on cellulose.

MnO/ZnO-AlO-CeO mixed oxide catalyst derived from Mn-doped Zn-(Al/Ce)-LDHs: efficient visible light photodegradation of clofibric acid in water.

MnO/ZnO-AlO-CeO catalyst was synthesized through a solid-state process from a 3% Mn-doped Zn-(Al/Ce) layered double hydroxide structure. Detailed structural and optical characterization using XRD, FTIR, UV-visible DRS, and TEM was conducted. By investigating clofibric acid (CA) degradation in aqueous solution, MnO/ZnO-AlO-CeO photocatalytic activity was evaluated.

Effect of indium (III) doping on AgPO catalyst stabilization and its visible light photocatalytic activity toward toxic dyes in water.

Indium(III)-doped AgPO (In-AgP) catalysts at different weight percentages were elaborated by co-precipitation and subjected to XRD, SEM, UV-vis DRS, and FTIR characterization. The prepared catalysts were of spherical morphology and their diameters depends on doping dosage. The whole materials crystallize in a centered cubic system with a slight dissimilation in the positions of the characteristic peaks as a function of indium dosage.

Improvement of photocatalytic degradation of methyl orange by impregnation of natural clay with nickel: optimization using the Box-Behnken design (BBD).

In this research work, the photocatalytic degradation of methyl orange dye was studied on nickel oxide supported on a natural Moroccan clay (Ni/NC). These catalysts have been prepared by dry impregnation of a nickel nitrate solution with different weight percentages (5, 10, 20% NiO). Experimental responses were obtained by a Box-Behnken (BBD) experimental design by varying the catalyst mass, solution pH, and initial dye concentration at three levels (low, medium, and high).

MgO-LaO mixed metal oxides heterostructure catalysts for photodegradation of dyes pollutant: synthesis, characterization and artificial intelligence modelling.

In the present work, we prepared MgO-LaO-mixed-metal oxides (MMO) as efficient photocatalysts for degradation of organic pollutants. First, a series of MgAl-%La-CO-layered double hydroxide (LDH) precursors with different contents of La (5, 10, and 20 wt%) were synthesized by the co-precipitation process and then calcined at 600 °C. The prepared materials were characterized by XRD, SEM-EDX, FTIR, TGA, ICP, and UV-vis diffuse reflectance spectroscopy.

A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions.

This study aims to evaluate and understand the adsorption of eriochrome black T (EB) by chitosan extracted from local shrimp shells under different experimental conditions. Chitosan samples were characterized by XRD, SEM, and FTIR. Experimental results indicate that the process was pH-dependent with a high adsorption capacity in acidic medium.